| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)nc(s2)c3ccc(o3)CNC(=O)c4cnc5n(c4=O)CCS5 |
| Molar mass | 410.05073 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.83466 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.334 |
| InChI | InChI=1/C19H14N4O3S2/c24-16(12-10-21-19-23(18(12)25)7-8-27-19)20-9-11-5-6-14(26-11)17-22-13-3-1-2-4-15(13)28-17/h1-6,10H,7-9H2,(H,20,24)/f/h20H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1964.761297 |
| Input SMILES | O=C(c1cnc2n(c1=O)CCS2)NCc1ccc(o1)c1nc2c(s1)cccc2 |
| Number of orbitals | 456 |
| Number of virtual orbitals | 350 |
| Standard InChI | InChI=1S/C19H14N4O3S2/c24-16(12-10-21-19-23(18(12)25)7-8-27-19)20-9-11-5-6-14(26-11)17-22-13-3-1-2-4-15(13)28-17/h1-6,10H,7-9H2,(H,20,24) |
| Total Energy | -1964.739888 |
| Entropy | 2.633004D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1964.738943 |
| Standard InChI Key | InChIKey=ZSVAJDOXGKACRM-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(NCc1oc(cc1)C2=N[C]3[CH][CH][CH][CH][C]3S2)[C]4[CH][N][C]5SCCN5C4=O |
| SMILES | O=C([C]1[CH][N][C]2N(C1=O)CCS2)NCC1=[CH][CH]=C(O1)C1=N[C]2[C]([CH][CH][CH][CH]2)S1 |
| Gibbs energy | -1964.817446 |
| Thermal correction to Energy | 0.355409 |
| Thermal correction to Enthalpy | 0.356353 |
| Thermal correction to Gibbs energy | 0.277851 |
