| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCc3nn(C)c4c(=O)[nH]c(c2cc(S(=O)(=O)NCCNc1ccccc1)ccc2OCC)nc34 |
| Molar mass | 510.20493 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.98541 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.57859 |
| InChI | InChI=1/C25H34N6O4S/c1-4-9-20-22-23(31(3)30-20)25(32)29-24(28-22)19-16-18(12-13-21(19)35-5-2)36(33,34)27-15-14-26-17-10-7-6-8-11-17/h6-8,10-13,16,20,22-23,26-27,30H,4-5,9,14-15H2,1-3H3,(H,28,29,32)/t20-,22+,23-/m0/s1/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1987.184511 |
| Input SMILES | CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)NCCNc1ccccc1)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C25H34N6O4S/c1-4-9-20-22-23(31(3)30-20)25(32)29-24(28-22)19-16-18(12-13-21(19)35-5-2)36(33,34)27-15-14-26-17-10-7-6-8-11-17/h6-8,10-13,16,20,22-23,26-27,30H,4-5,9,14-15H2,1-3H3,(H,28,29,32)/t20-,22+,23-/m0/s1 |
| Total Energy | -1987.151474 |
| Entropy | 3.559618D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1987.150529 |
| Standard InChI Key | InChIKey=QXXDZMDVUVEEEH-WWNPGLIZSA-N |
| Final Isomeric SMILES | CCC[C@@H]1NN(C)[C@H]2[C@@H]1N=C(NC2=O)c3cc(ccc3OCC)[S](=O)(=O)NCCNc4ccccc4 |
| SMILES | CCC[C@@H]1NN([C@H]2[C@@H]1N=C(NC2=O)c1cc(ccc1OCC)S(=O)(=O)NCCNc1ccccc1)C |
| Gibbs energy | -1987.256659 |
| Thermal correction to Energy | 0.611627 |
| Thermal correction to Enthalpy | 0.612571 |
| Thermal correction to Gibbs energy | 0.506441 |
