| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)N/C(=C/C1=CSC2=NC(=C([C@@H](N12)c3cccc(c3)Oc4ccccc4)C(=O)OCC)C)/[O-] |
| Molar mass | 504.1957 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.96199 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.572139 |
| InChI | InChI=1/C28H30N3O4S/c1-5-18(3)29-24(32)16-21-17-36-28-30-19(4)25(27(33)34-6-2)26(31(21)28)20-11-10-14-23(15-20)35-22-12-8-7-9-13-22/h7-18,26,29H,5-6H2,1-4H3/t18-,26-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1937.541039 |
| Input SMILES | CCOC(=O)C1=C(C)N=C2N([C@H]1c1cccc(c1)Oc1ccccc1)C(=CS2)/C=C(/N[C@H](CC)C)\[O-] |
| Number of orbitals | 604 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H30N3O4S/c1-5-18(3)29-24(32)16-21-17-36-28-30-19(4)25(27(33)34-6-2)26(31(21)28)20-11-10-14-23(15-20)35-22-12-8-7-9-13-22/h7-18,26,29H,5-6H2,1-4H3/t18-,26-/m0/s1 |
| Total Energy | -1937.508191 |
| Entropy | 3.479792D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1937.507247 |
| Standard InChI Key | InChIKey=NSBPBAIAGFNTNW-QYBDOPJKSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](C)[N][C]2SC=C([CH][C]([O])N[C@@H](C)CC)N2[C@H]1[C]3[CH][CH][CH][C]([CH]3)O[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCO[C]([C]1[C]([N][C]2[N]([C@H]1[C]1[CH][CH][CH][C]([CH]1)O[C]1[CH][CH][CH][CH][CH]1)[C](=CS2)[CH][C]([O])N[C@H](CC)C)C)=O |
| Gibbs energy | -1937.610997 |
| Thermal correction to Energy | 0.604987 |
| Thermal correction to Enthalpy | 0.605931 |
| Thermal correction to Gibbs energy | 0.502181 |
