| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c(c(c(=O)[nH]c1=O)N(CCC)C(=O)c2cc(nn2c3ccccc3)c4ccccc4)N |
| Molar mass | 486.23794 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.79086 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.584548 |
| InChI | InChI=1/C27H34N6O3/c1-3-5-17-32-24(28)23(25(34)29-27(32)36)31(16-4-2)26(35)22-18-21(19-12-8-6-9-13-19)30-33(22)20-14-10-7-11-15-20/h6-15,18,21,23-24,30H,3-5,16-17,28H2,1-2H3,(H,29,34,36)/t21-,23-,24-/m1/s1/f/h29H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1590.670825 |
| Input SMILES | CCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)c1cc(nn1c1ccccc1)c1ccccc1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H34N6O3/c1-3-5-17-32-24(28)23(25(34)29-27(32)36)31(16-4-2)26(35)22-18-21(19-12-8-6-9-13-19)30-33(22)20-14-10-7-11-15-20/h6-15,18,21,23-24,30H,3-5,16-17,28H2,1-2H3,(H,29,34,36)/t21-,23-,24-/m1/s1 |
| Total Energy | -1590.639421 |
| Entropy | 3.317223D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1590.638476 |
| Standard InChI Key | InChIKey=UDBCBCOINMEWQC-GMKZXUHWSA-N |
| Final Isomeric SMILES | CCCCN1[C@@H](N)[C@@H](N(CCC)C(=O)C2=C[C@@H](NN2c3ccccc3)c4ccccc4)C(=O)NC1=O |
| SMILES | CCCN(C(=O)C1=C[C@@H](NN1c1ccccc1)c1ccccc1)[C@H]1C(=O)NC(=O)N([C@H]1N)CCCC |
| Gibbs energy | -1590.737379 |
| Thermal correction to Energy | 0.615952 |
| Thermal correction to Enthalpy | 0.616897 |
| Thermal correction to Gibbs energy | 0.517995 |
