| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c(c(c(=O)[nH]c1=O)N(CC(C)C)C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)N |
| Molar mass | 447.24817 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.57945 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.596601 |
| InChI | InChI=1/C22H33N5O5/c1-4-5-10-25-18(23)17(19(29)24-22(25)32)26(11-13(2)3)16(28)12-27-20(30)14-8-6-7-9-15(14)21(27)31/h13-15H,4-12,23H2,1-3H3,(H,24,29,32)/t14-,15-/m0/s1/f/h24H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1498.406065 |
| Input SMILES | CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)CCCC2)CC(C)C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C22H33N5O5/c1-4-5-10-25-18(23)17(19(29)24-22(25)32)26(11-13(2)3)16(28)12-27-20(30)14-8-6-7-9-15(14)21(27)31/h13-15H,4-12,23H2,1-3H3,(H,24,29,32)/t14-,15-/m0/s1 |
| Total Energy | -1498.376003 |
| Entropy | 3.180580D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1498.375059 |
| Standard InChI Key | InChIKey=JXTJPECKAFHPAL-GJZGRUSLSA-N |
| Final Isomeric SMILES | CCCCN1[C](N)[C](N(CC(C)C)C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)C(=O)NC1=O |
| SMILES | CCCCN1C(=O)NC(=O)[C]([C]1N)N(C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)CCCC2)CC(C)C |
| Gibbs energy | -1498.469888 |
| Thermal correction to Energy | 0.626663 |
| Thermal correction to Enthalpy | 0.627608 |
| Thermal correction to Gibbs energy | 0.532779 |
