| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(c1c(n(c(=O)[nH]c1=O)CC(C)C)N)C(=O)C[NH+](C)[C@@H](C)c2ccc(cc2)Cl |
| Molar mass | 464.24284 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.85781 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.618546 |
| InChI | InChI=1/C23H35ClN5O3/c1-6-7-12-28(20-21(25)29(13-15(2)3)23(32)26-22(20)31)19(30)14-27(5)16(4)17-8-10-18(24)11-9-17/h8-11,15-16,27H,6-7,12-14,25H2,1-5H3,(H,26,31,32)/t16-/m0/s1/f/h26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1846.919474 |
| Input SMILES | CCCCN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)C[NH+]([C@H](c1ccc(cc1)Cl)C)C |
| Number of orbitals | 554 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C23H35ClN5O3/c1-6-7-12-28(20-21(25)29(13-15(2)3)23(32)26-22(20)31)19(30)14-27(5)16(4)17-8-10-18(24)11-9-17/h8-11,15-16,27H,6-7,12-14,25H2,1-5H3,(H,26,31,32)/t16-/m0/s1 |
| Total Energy | -1846.887717 |
| Entropy | 3.322791D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1846.886773 |
| Standard InChI Key | InChIKey=KBAFAWXBKOKDID-INIZCTEOSA-N |
| Final Isomeric SMILES | CCCCN([C]1[C](N)N(CC(C)C)C(=O)NC1=O)C(=O)C[NH](C)[C@@H](C)[C]2[CH][CH][C](Cl)[CH][CH]2 |
| SMILES | CCCC[N]([C](=O)C[NH]([C@H]([C]1[CH][CH][C]([CH][CH]1)Cl)C)C)[C]1[C](N)N(C(=O)NC1=O)CC(C)C |
| Gibbs energy | -1846.985842 |
| Thermal correction to Energy | 0.650303 |
| Thermal correction to Enthalpy | 0.651247 |
| Thermal correction to Gibbs energy | 0.552178 |
