| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)C3=C([C@H](O2)c4ccccc4)[C@@H](N5C(=[NH+]3)N=C(N5)SC)c6ccc(c(c6)OC)OC |
| Molar mass | 499.18039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.77071 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.544701 |
| InChI | InChI=1/C28H27N4O3S/c1-16-10-12-20-19(14-16)24-23(26(35-20)17-8-6-5-7-9-17)25(32-27(29-24)30-28(31-32)36-4)18-11-13-21(33-2)22(15-18)34-3/h5-15,25-26H,1-4H3,(H2,29,30,31)/t25-,26+/m0/s1/f/h29,31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1915.147361 |
| Input SMILES | CSC1=NC2=[NH+]C3=C([C@@H](N2N1)c1ccc(c(c1)OC)OC)[C@H](Oc1c3cc(C)cc1)c1ccccc1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C28H27N4O3S/c1-16-10-12-20-19(14-16)24-23(26(35-20)17-8-6-5-7-9-17)25(32-27(29-24)30-28(31-32)36-4)18-11-13-21(33-2)22(15-18)34-3/h5-15,25-26H,1-4H3,(H2,29,30,31)/t25-,26+/m0/s1 |
| Total Energy | -1915.116851 |
| Entropy | 3.242059D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1915.115907 |
| Standard InChI Key | InChIKey=USYUAYZIPBYQJX-IZZNHLLZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]2N3N[C]([N][C]3NC4=C2[C@H](O[C]5[CH][CH][C](C)[CH][C]45)[C]6[CH][CH][CH][CH][CH]6)SC |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)[C@@H]1[N@@]2[C]([N][C]([NH]2)SC)NC2=C1[C@H](O[C]1[C]2[CH][C]([CH][CH]1)C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1915.212569 |
| Thermal correction to Energy | 0.575211 |
| Thermal correction to Enthalpy | 0.576155 |
| Thermal correction to Gibbs energy | 0.479493 |
