| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCSc1nc2n(n1)[C@H](C3=C(N2)CC(CC3=O)(C)C)c4ccc(c(c4)OC)OCc5ccccc5C |
| Molar mass | 504.21951 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.52174 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.603014 |
| InChI | InChI=1/C28H32N4O3S/c1-6-36-27-30-26-29-20-14-28(3,4)15-21(33)24(20)25(32(26)31-27)18-11-12-22(23(13-18)34-5)35-16-19-10-8-7-9-17(19)2/h7-13,25H,6,14-16H2,1-5H3,(H,29,30,31)/t25-/m0/s1/f/h29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1918.22522 |
| Input SMILES | CCSc1nc2n(n1)[C@@H](c1ccc(c(c1)OC)OCc1ccccc1C)C1=C(N2)CC(CC1=O)(C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C28H32N4O3S/c1-6-36-27-30-26-29-20-14-28(3,4)15-21(33)24(20)25(32(26)31-27)18-11-12-22(23(13-18)34-5)35-16-19-10-8-7-9-17(19)2/h7-13,25H,6,14-16H2,1-5H3,(H,29,30,31)/t25-/m0/s1 |
| Total Energy | -1918.192662 |
| Entropy | 3.445883D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1918.191717 |
| Standard InChI Key | InChIKey=OGAICJVQIKXWJA-VWLOTQADSA-N |
| Final Isomeric SMILES | CCS[C]1[N][C]2NC3=C([C@H]([C]4[CH][CH][C](OC[C]5[CH][CH][CH][CH][C]5C)[C]([CH]4)OC)N2[N]1)C(=O)CC(C)(C)C3 |
| SMILES | CCS[C]1[N][N@@]2[C]([N]1)NC1=C([C@@H]2[C]2[CH][CH][C]([C]([CH]2)OC)OC[C]2[CH][CH][CH][CH][C]2C)C(=O)CC(C1)(C)C |
| Gibbs energy | -1918.294456 |
| Thermal correction to Energy | 0.635573 |
| Thermal correction to Enthalpy | 0.636517 |
| Thermal correction to Gibbs energy | 0.533778 |
