| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c(c(c(=O)[nH]c1=O)N(CC(C)C)C(=O)c2cc(c(c(c2)Cl)OCCC)OC)N |
| Molar mass | 480.21395 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.61481 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.593143 |
| InChI | InChI=1/C23H33ClN4O5/c1-6-8-9-27-20(25)18(21(29)26-23(27)31)28(13-14(3)4)22(30)15-11-16(24)19(33-10-7-2)17(12-15)32-5/h11-12,14H,6-10,13,25H2,1-5H3,(H,26,29,31)/f/h26H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1941.228066 |
| Input SMILES | CCCOc1c(Cl)cc(cc1OC)C(=O)N(c1c(=O)[nH]c(=O)n(c1N)CCCC)CC(C)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C23H33ClN4O5/c1-6-8-9-27-20(25)18(21(29)26-23(27)31)28(13-14(3)4)22(30)15-11-16(24)19(33-10-7-2)17(12-15)32-5/h11-12,14H,6-10,13,25H2,1-5H3,(H,26,29,31) |
| Total Energy | -1941.194405 |
| Entropy | 3.481436D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1941.193461 |
| Standard InChI Key | InChIKey=WWERTNFQGLCROU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN1[C](N)[C](N(CC(C)C)C(=O)[C]2[CH][C](Cl)[C](OCCC)[C]([CH]2)OC)C(=O)NC1=O |
| SMILES | CCCCN1C(=O)NC(=O)[C]([C]1N)N(C(=O)[C]1[CH][C]([C]([C]([CH]1)OC)OCCC)Cl)CC(C)C |
| Gibbs energy | -1941.29726 |
| Thermal correction to Energy | 0.626804 |
| Thermal correction to Enthalpy | 0.627748 |
| Thermal correction to Gibbs energy | 0.523949 |
