| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c2c(=O)[nH]c(nc2o1)CSc3nc4ccccc4n3c5ccc(cc5)OC)C(=O)[O-] |
| Molar mass | 461.09197 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.37098 |
| Number of basis functions | 533 |
| Zero Point Vibrational Energy | 0.398379 |
| InChI | InChI=1/C23H17N4O5S/c1-12-18(22(29)30)19-20(28)25-17(26-21(19)32-12)11-33-23-24-15-5-3-4-6-16(15)27(23)13-7-9-14(31-2)10-8-13/h3-10H,11H2,1-2H3,(H,25,26,28)/f/h25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1870.147058 |
| Input SMILES | COc1ccc(cc1)n1c(SCc2nc3oc(c(c3c(=O)[nH]2)C(=O)[O-])C)nc2c1cccc2 |
| Number of orbitals | 533 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C23H17N4O5S/c1-12-18(22(29)30)19-20(28)25-17(26-21(19)32-12)11-33-23-24-15-5-3-4-6-16(15)27(23)13-7-9-14(31-2)10-8-13/h3-10H,11H2,1-2H3,(H,25,26,28) |
| Total Energy | -1870.120445 |
| Entropy | 3.016837D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1870.119501 |
| Standard InChI Key | InChIKey=JKTOSHMXHRCELR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N2[C]3[CH][CH][CH][CH][C]3[N][C]2SCC4=N[C]5OC(=C([C]5C(=O)N4)C([O])=O)C |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[N@]1[C]([N][C]2[C]1[CH][CH][CH][CH]2)SCC1=[N][C]2[C]([C](=C(O2)C)[C]([O])=O)C(=O)N1 |
| Gibbs energy | -1870.209448 |
| Thermal correction to Energy | 0.424991 |
| Thermal correction to Enthalpy | 0.425935 |
| Thermal correction to Gibbs energy | 0.335988 |
