| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(nc2ccccc2n1)SCC(=O)NN3C(=O)C4(CCCCC4)NC3=O |
| Molar mass | 399.13651 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44256 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.420886 |
| InChI | InChI=1/C19H21N5O3S/c1-12-16(21-14-8-4-3-7-13(14)20-12)28-11-15(25)23-24-17(26)19(22-18(24)27)9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,22,27)(H,23,25)/f/h22-23H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1625.712086 |
| Input SMILES | O=C(NN1C(=O)NC2(C1=O)CCCCC2)CSc1nc2ccccc2nc1C |
| Number of orbitals | 466 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C19H21N5O3S/c1-12-16(21-14-8-4-3-7-13(14)20-12)28-11-15(25)23-24-17(26)19(22-18(24)27)9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,22,27)(H,23,25) |
| Total Energy | -1625.688446 |
| Entropy | 2.741238D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1625.687502 |
| Standard InChI Key | InChIKey=ZPIYAWGLTKILNP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=N[C]2[CH][CH][CH][CH][C]2[N][C]1SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O |
| SMILES | O=C(NN1C(=O)NC2(C1=O)CCCCC2)CS[C]1[N][C]2[CH][CH][CH][CH][C]2[N]=[C]1C |
| Gibbs energy | -1625.769232 |
| Thermal correction to Energy | 0.444526 |
| Thermal correction to Enthalpy | 0.44547 |
| Thermal correction to Gibbs energy | 0.36374 |
