| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)S(=O)(=O)c1ccc(cc1)Nc2c(c(nc[nH+]2)NN(c3ccccc3)c4ccccc4)N |
| Molar mass | 504.21817 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.68064 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.5814 |
| InChI | InChI=1/C26H30N7O2S/c1-3-32(4-2)36(34,35)23-17-15-20(16-18-23)30-25-24(27)26(29-19-28-25)31-33(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-19H,3-4,27H2,1-2H3,(H3,28,29,30,31)/f/h28,30-31H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1929.547669 |
| Input SMILES | CCN(S(=O)(=O)c1ccc(cc1)Nc1[nH+]cnc(c1N)NN(c1ccccc1)c1ccccc1)CC |
| Number of orbitals | 604 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H30N7O2S/c1-3-32(4-2)36(34,35)23-17-15-20(16-18-23)30-25-24(27)26(29-19-28-25)31-33(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-19H,3-4,27H2,1-2H3,(H3,28,29,30,31) |
| Total Energy | -1929.516216 |
| Entropy | 3.452893D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1929.515272 |
| Standard InChI Key | InChIKey=SNJLBRYFDAOHEC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN(CC)[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)N[C]2NC=N[C](NN([C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4)[C]2N |
| SMILES | CCN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[NH][C]1[C]([C]([N]=CN1)[NH]N([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)N)CC |
| Gibbs energy | -1929.61822 |
| Thermal correction to Energy | 0.612853 |
| Thermal correction to Enthalpy | 0.613797 |
| Thermal correction to Gibbs energy | 0.510849 |
