| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c2c(=O)[nH]c(nc2o1)CSc3nc4c(c5c(s4)CCC5)c(=O)n3CCOC)C(=O)[O-] |
| Molar mass | 491.1059 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14378 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.470001 |
| InChI | InChI=1/C21H23N4O6S2/c1-9-13(20(28)29)15-16(26)22-12(23-17(15)31-9)8-32-21-24-18-14(10-4-3-5-11(10)33-18)19(27)25(21)6-7-30-2/h12,21,23-24H,3-8H2,1-2H3,(H,22,26)/t12-,21-/m0/s1/f/h22H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2270.154771 |
| Input SMILES | COCCn1c(SCc2[nH]c(=O)c3c(n2)oc(c3C(=O)[O-])C)nc2c(c1=O)c1CCCc1s2 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C21H23N4O6S2/c1-9-13(20(28)29)15-16(26)22-12(23-17(15)31-9)8-32-21-24-18-14(10-4-3-5-11(10)33-18)19(27)25(21)6-7-30-2/h12,21,23-24H,3-8H2,1-2H3,(H,22,26)/t12-,21-/m0/s1 |
| Total Energy | -2270.125377 |
| Entropy | 3.141808D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2270.124432 |
| Standard InChI Key | InChIKey=OBEKMEWTQBPVAV-QKVFXAPYSA-N |
| Final Isomeric SMILES | COCCN1[C@H](N[C]2SC3=C(CCC3)[C]2C1=O)SC[C@@H]4N[C]5OC(=C([C]([O])[O])[C]5C(=O)N4)C |
| SMILES | COCCN1[C@@H](SC[C@H]2NC(=O)[C]3[C](N2)OC(=[C]3[C]([O])[O])C)N[C]2[C]([C]3=C(S2)CCC3)C1=O |
| Gibbs energy | -2270.218105 |
| Thermal correction to Energy | 0.499396 |
| Thermal correction to Enthalpy | 0.50034 |
| Thermal correction to Gibbs energy | 0.406668 |
