| 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/C26H33N7O2S/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/h5-19,24-26,30-31H,3-4,27H2,1-2H3,(H,28,29)/t24-,25-,26+/m0/s1/f/h28H |
| 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/C26H33N7O2S/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/h5-19,24-26,30-31H,3-4,27H2,1-2H3,(H,28,29)/t24-,25-,26+/m0/s1 |
| Total Energy | -1929.516216 |
| Entropy | 3.452893D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1929.515272 |
| Standard InChI Key | InChIKey=YSEMUGYQMIWYNB-KKUQBAQOSA-N |
| Final Isomeric SMILES | CCN(CC)[S](=O)(=O)c1ccc(N[C@@H]2NC=N[C@H](NN(c3ccccc3)c4ccccc4)[C@H]2N)cc1 |
| SMILES | CCN(S(=O)(=O)c1ccc(cc1)N[C@@H]1NC=N[C@@H]([C@H]1N)NN(c1ccccc1)c1ccccc1)CC |
| Gibbs energy | -1929.61822 |
| Thermal correction to Energy | 0.612852 |
| Thermal correction to Enthalpy | 0.613797 |
| Thermal correction to Gibbs energy | 0.510849 |
