| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCc1cc(no1)[C@H]2CCC[NH+]2Cc3c[nH]nc3c4cccs4 |
| Molar mass | 343.15926 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66869 |
| Number of basis functions | 410 |
| Zero Point Vibrational Energy | 0.42735 |
| InChI | InChI=1/C18H23N4OS/c1-2-5-14-10-15(21-23-14)16-6-3-8-22(16)12-13-11-19-20-18(13)17-7-4-9-24-17/h4,7,9-11,16,22H,2-3,5-6,8,12H2,1H3,(H,19,20)/t16-/m1/s1/f/h19H |
| Number of occupied orbitals | 91 |
| Energy at 0K | -1384.482507 |
| Input SMILES | CCCc1onc(c1)[C@H]1CCC[NH+]1Cc1c[nH]nc1c1cccs1 |
| Number of orbitals | 410 |
| Number of virtual orbitals | 319 |
| Standard InChI | InChI=1S/C18H23N4OS/c1-2-5-14-10-15(21-23-14)16-6-3-8-22(16)12-13-11-19-20-18(13)17-7-4-9-24-17/h4,7,9-11,16,22H,2-3,5-6,8,12H2,1H3,(H,19,20)/t16-/m1/s1 |
| Total Energy | -1384.461669 |
| Entropy | 2.586986D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1384.460725 |
| Standard InChI Key | InChIKey=IGZWOIXXNUPQLG-MRXNPFEDSA-N |
| Final Isomeric SMILES | CCCC1=C[C]([N]O1)[C@H]2CCC[NH]2C[C]3[CH]N[N][C]3c4sccc4 |
| SMILES | CCCC1=[CH][C]([N]O1)[C@H]1CCC[NH]1C[C]1[CH][NH][N][C]1C1=[CH][CH]=CS1 |
| Gibbs energy | -1384.537856 |
| Thermal correction to Energy | 0.448187 |
| Thermal correction to Enthalpy | 0.449132 |
| Thermal correction to Gibbs energy | 0.372001 |
