| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)SCC(=O)NNC(=O)Nc2ccc([nH+]c2)N3CCCC3 |
| Molar mass | 386.16507 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.4371 |
| Number of basis functions | 457 |
| Zero Point Vibrational Energy | 0.454544 |
| InChI | InChI=1/C19H24N5O2S/c1-14-4-7-16(8-5-14)27-13-18(25)22-23-19(26)21-15-6-9-17(20-12-15)24-10-2-3-11-24/h4-9,12,20H,2-3,10-11,13H2,1H3,(H,22,25)(H2,21,23,26)/f/h21-23H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1552.338566 |
| Input SMILES | O=C(Nc1ccc([nH+]c1)N1CCCC1)NNC(=O)CSc1ccc(cc1)C |
| Number of orbitals | 457 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C19H24N5O2S/c1-14-4-7-16(8-5-14)27-13-18(25)22-23-19(26)21-15-6-9-17(20-12-15)24-10-2-3-11-24/h4-9,12,20H,2-3,10-11,13H2,1H3,(H,22,25)(H2,21,23,26) |
| Total Energy | -1552.31473 |
| Entropy | 2.844139D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1552.313786 |
| Standard InChI Key | InChIKey=PRGRIHHIGCFSHE-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)SCC(=O)NNC(=O)NC2=CN[C](C=C2)N3CCCC3 |
| SMILES | O=C(N[C]1=CN[C]([CH]=[CH]1)[N]1CCCC1)NNC(=O)CS[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1552.398584 |
| Thermal correction to Energy | 0.47838 |
| Thermal correction to Enthalpy | 0.479324 |
| Thermal correction to Gibbs energy | 0.394526 |
