| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)sc(n2)N3[C@@H](C(=C(C3=O)[O-])C(=O)c4c(nc(s4)C)C)c5ccc(cc5)C(=O)OC |
| Molar mass | 518.08444 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.48037 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.445928 |
| InChI | InChI=1/C26H20N3O5S2/c1-12-5-10-17-18(11-12)36-26(28-17)29-20(15-6-8-16(9-7-15)25(33)34-4)19(22(31)24(29)32)21(30)23-13(2)27-14(3)35-23/h5-11,20H,1-4H3/t20-/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2328.55008 |
| Input SMILES | COC(=O)c1ccc(cc1)[C@H]1N(c2nc3c(s2)cc(cc3)C)C(=O)C(=C1C(=O)c1sc(nc1C)C)[O-] |
| Number of orbitals | 588 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C26H20N3O5S2/c1-12-5-10-17-18(11-12)36-26(28-17)29-20(15-6-8-16(9-7-15)25(33)34-4)19(22(31)24(29)32)21(30)23-13(2)27-14(3)35-23/h5-11,20H,1-4H3/t20-/m1/s1 |
| Total Energy | -2328.518665 |
| Entropy | 3.358511D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2328.517721 |
| Standard InChI Key | InChIKey=HEAGHTFECHBGBR-HXUWFJFHSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C](C(=O)C(=O)N2C3=N[C]4[CH][CH][C](C)[CH][C]4S3)C(=O)c5sc(C)nc5C |
| SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@H]1N(C2=N[C]3[C]([CH][C]([CH][CH]3)C)S2)C(=O)[C]([C]1[C](=O)c1sc(nc1C)C)=O |
| Gibbs energy | -2328.617855 |
| Thermal correction to Energy | 0.477343 |
| Thermal correction to Enthalpy | 0.478287 |
| Thermal correction to Gibbs energy | 0.378153 |
