| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c(c(c(=O)[nH]c1=O)N(CCC)CC(=O)Nc2ccc(cc2)N3CCCC3=O)N |
| Molar mass | 456.2485 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24257 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.590141 |
| InChI | InChI=1/C23H32N6O4/c1-3-5-13-29-21(24)20(22(32)26-23(29)33)27(12-4-2)15-18(30)25-16-8-10-17(11-9-16)28-14-6-7-19(28)31/h8-11H,3-7,12-15,24H2,1-2H3,(H,25,30)(H,26,32,33)/f/h25-26H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1515.245063 |
| Input SMILES | CCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)CC(=O)Nc1ccc(cc1)N1CCCC1=O |
| Number of orbitals | 559 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C23H32N6O4/c1-3-5-13-29-21(24)20(22(32)26-23(29)33)27(12-4-2)15-18(30)25-16-8-10-17(11-9-16)28-14-6-7-19(28)31/h8-11H,3-7,12-15,24H2,1-2H3,(H,25,30)(H,26,32,33) |
| Total Energy | -1515.214017 |
| Entropy | 3.372195D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1515.213073 |
| Standard InChI Key | InChIKey=DCVXBWKXWXQZKE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN1[C](N)[C](N(CCC)CC(=O)N[C]2[CH][CH][C]([CH][CH]2)N3CCCC3=O)C(=O)NC1=O |
| SMILES | CCCN([C]1[C](N)N(C(=O)NC1=O)CCCC)CC(=O)N[C]1[CH][CH][C]([CH][CH]1)N1CCCC1=O |
| Gibbs energy | -1515.313615 |
| Thermal correction to Energy | 0.621187 |
| Thermal correction to Enthalpy | 0.622131 |
| Thermal correction to Gibbs energy | 0.521588 |
