| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CSc1cccc(c1)NC(=O)Cn2c(=O)n3c4ccsc4c(=O)n(c3n2)Cc5ccco5 |
| Molar mass | 473.11915 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84637 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.467223 |
| InChI | InChI=1/C21H23N5O4S2/c1-31-15-6-2-4-13(10-15)22-17(27)12-25-21(29)26-16-7-9-32-18(16)19(28)24(20(26)23-25)11-14-5-3-8-30-14/h3,5,7-9,13,15H,2,4,6,10-12H2,1H3,(H,22,27)/t13-,15-/m0/s1/f/h22H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2174.897443 |
| Input SMILES | CSc1cccc(c1)NC(=O)Cn1nc2n(c1=O)c1ccsc1c(=O)n2Cc1ccco1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C21H23N5O4S2/c1-31-15-6-2-4-13(10-15)22-17(27)12-25-21(29)26-16-7-9-32-18(16)19(28)24(20(26)23-25)11-14-5-3-8-30-14/h3,5,7-9,13,15H,2,4,6,10-12H2,1H3,(H,22,27)/t13-,15-/m0/s1 |
| Total Energy | -2174.869975 |
| Entropy | 3.110481D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2174.869031 |
| Standard InChI Key | InChIKey=KCTUCYZMPYQHDH-ZFWWWQNUSA-N |
| Final Isomeric SMILES | CS[C@H]1CCC[C@@H](C1)NC(=O)CN2N=C3N(Cc4occc4)C(=O)[C]5SC=C[C]5N3C2=O |
| SMILES | CS[C@H]1CCC[C@@H](C1)NC(=O)Cn1nc2n(c1=O)[C]1[CH]=[CH]S[C]1C(=O)N2CC1=[CH][CH]=CO1 |
| Gibbs energy | -2174.96177 |
| Thermal correction to Energy | 0.494691 |
| Thermal correction to Enthalpy | 0.495635 |
| Thermal correction to Gibbs energy | 0.402896 |
