| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C(=O)CSc2nc(c3c4c(sc3n2)CCC4)N |
| Molar mass | 341.06566 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20636 |
| Number of basis functions | 383 |
| Zero Point Vibrational Energy | 0.314239 |
| InChI | InChI=1/C17H15N3OS2/c18-15-14-11-7-4-8-13(11)23-16(14)20-17(19-15)22-9-12(21)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,18,19,20)/f/h18H2 |
| Number of occupied orbitals | 89 |
| Energy at 0K | -1685.438035 |
| Input SMILES | O=C(c1ccccc1)CSc1nc(N)c2c(n1)sc1c2CCC1 |
| Number of orbitals | 383 |
| Number of virtual orbitals | 294 |
| Standard InChI | InChI=1S/C17H15N3OS2/c18-15-14-11-7-4-8-13(11)23-16(14)20-17(19-15)22-9-12(21)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,18,19,20) |
| Total Energy | -1685.419082 |
| Entropy | 2.355995D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1685.418138 |
| Standard InChI Key | InChIKey=INDMFJXNBZVZTC-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[N][C]([N][C]2SC3=C(CCC3)[C]12)SCC(=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C([C]1[CH][CH][CH][CH][CH]1)CS[C]1[N][C]([C]2[C]([N]1)SC1=[C]2CCC1)N |
| Gibbs energy | -1685.488382 |
| Thermal correction to Energy | 0.333192 |
| Thermal correction to Enthalpy | 0.334136 |
| Thermal correction to Gibbs energy | 0.263892 |
