| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCc1cc(=O)[nH]c2n1c(nn2)SCC(=O)Nc3cccc4c3cccc4 |
| Molar mass | 393.12595 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.365 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.397055 |
| InChI | InChI=1/C20H19N5O2S/c1-2-6-14-11-17(26)22-19-23-24-20(25(14)19)28-12-18(27)21-16-10-5-8-13-7-3-4-9-15(13)16/h3-5,7-11H,2,6,12H2,1H3,(H,21,27)(H,22,23,26)/f/h21-22H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1587.53369 |
| Input SMILES | CCCc1cc(=O)[nH]c2n1c(SCC(=O)Nc1cccc3c1cccc3)nn2 |
| Number of orbitals | 462 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C20H19N5O2S/c1-2-6-14-11-17(26)22-19-23-24-20(25(14)19)28-12-18(27)21-16-10-5-8-13-7-3-4-9-15(13)16/h3-5,7-11H,2,6,12H2,1H3,(H,21,27)(H,22,23,26) |
| Total Energy | -1587.510496 |
| Entropy | 2.734362D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1587.509552 |
| Standard InChI Key | InChIKey=DLVOZJXAZKYFQO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCC1=CC(=O)N[C]2[N]N=C(SCC(=O)NC3=CC=C[C]4C=CC=C[C]34)N12 |
| SMILES | CCCC1=CC(=O)N[C]2[N]N=C(N12)SCC(=O)N[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1587.591077 |
| Thermal correction to Energy | 0.42025 |
| Thermal correction to Enthalpy | 0.421194 |
| Thermal correction to Gibbs energy | 0.339669 |
