| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)NCC[NH+]2CCN(CC2)c3nc4c(cc(cc4s3)C)C |
| Molar mass | 530.22596 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.80391 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.65307 |
| InChI | InChI=1/C26H36N5O3S2/c1-5-31(6-2)36(33,34)22-9-7-21(8-10-22)25(32)27-11-12-29-13-15-30(16-14-29)26-28-24-20(4)17-19(3)18-23(24)35-26/h7-10,17-18,29H,5-6,11-16H2,1-4H3,(H,27,32)/f/h27H |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2296.493615 |
| Input SMILES | CCN(S(=O)(=O)c1ccc(cc1)C(=O)NCC[NH+]1CCN(CC1)c1sc2c(n1)c(C)cc(c2)C)CC |
| Number of orbitals | 620 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C26H36N5O3S2/c1-5-31(6-2)36(33,34)22-9-7-21(8-10-22)25(32)27-11-12-29-13-15-30(16-14-29)26-28-24-20(4)17-19(3)18-23(24)35-26/h7-10,17-18,29H,5-6,11-16H2,1-4H3,(H,27,32) |
| Total Energy | -2296.459375 |
| Entropy | 3.611504D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2296.458431 |
| Standard InChI Key | InChIKey=YDFLDLCADZYLJC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN(CC)[S](=O)(=O)c1ccc(cc1)C(=O)NCC[NH]2CCN(CC2)c3sc4cc(C)cc(C)c4n3 |
| SMILES | CCN(S(=O)(=O)c1ccc(cc1)C(=O)NCC[NH]1CCN(CC1)c1sc2c(n1)c(C)cc(c2)C)CC |
| Gibbs energy | -2296.566108 |
| Thermal correction to Energy | 0.68731 |
| Thermal correction to Enthalpy | 0.688254 |
| Thermal correction to Gibbs energy | 0.580577 |
