| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c(c(c(=O)[nH]c1=O)N(CCOC)C(=O)C[NH+](C)[C@H]2CCCc3c2cccc3)N |
| Molar mass | 444.26108 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.05863 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.614139 |
| InChI | InChI=1/C23H34N5O4/c1-4-12-28-21(24)20(22(30)25-23(28)31)27(13-14-32-3)19(29)15-26(2)18-11-7-9-16-8-5-6-10-17(16)18/h5-6,8,10,18,26H,4,7,9,11-15,24H2,1-3H3,(H,25,30,31)/t18-/m0/s1/f/h25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1461.719445 |
| Input SMILES | COCCN(c1c(=O)[nH]c(=O)n(c1N)CCC)C(=O)C[NH+]([C@H]1CCCc2c1cccc2)C |
| Number of orbitals | 548 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C23H34N5O4/c1-4-12-28-21(24)20(22(30)25-23(28)31)27(13-14-32-3)19(29)15-26(2)18-11-7-9-16-8-5-6-10-17(16)18/h5-6,8,10,18,26H,4,7,9,11-15,24H2,1-3H3,(H,25,30,31)/t18-/m0/s1 |
| Total Energy | -1461.689678 |
| Entropy | 3.137246D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1461.688734 |
| Standard InChI Key | InChIKey=DTCFDYJWIKAGNK-SFHVURJKSA-N |
| Final Isomeric SMILES | CCCN1[C](N)[C](N(CCOC)C(=O)C[NH](C)[C@H]2CCC[C]3[CH][CH][CH][CH][C]23)C(=O)NC1=O |
| SMILES | COCCN([C]1[C](N)N(C(=O)NC1=O)CCC)C(=O)C[NH]([C@H]1CCC[C]2[C]1[CH][CH][CH][CH]2)C |
| Gibbs energy | -1461.782271 |
| Thermal correction to Energy | 0.643906 |
| Thermal correction to Enthalpy | 0.64485 |
| Thermal correction to Gibbs energy | 0.551313 |
