| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c(c(c(=O)[nH]c1=O)N(Cc2ccccc2)C(=O)C[NH+]3CCCC3)N |
| Molar mass | 400.23487 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.32883 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.547355 |
| InChI | InChI=1/C21H30N5O3/c1-2-3-13-25-19(22)18(20(28)23-21(25)29)26(14-16-9-5-4-6-10-16)17(27)15-24-11-7-8-12-24/h4-6,9-10,24H,2-3,7-8,11-15,22H2,1H3,(H,23,28,29)/f/h23H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1308.866958 |
| Input SMILES | CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)C[NH+]1CCCC1)Cc1ccccc1 |
| Number of orbitals | 495 |
| Number of virtual orbitals | 388 |
| Standard InChI | InChI=1S/C21H30N5O3/c1-2-3-13-25-19(22)18(20(28)23-21(25)29)26(14-16-9-5-4-6-10-16)17(27)15-24-11-7-8-12-24/h4-6,9-10,24H,2-3,7-8,11-15,22H2,1H3,(H,23,28,29) |
| Total Energy | -1308.840445 |
| Entropy | 2.940735D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1308.839501 |
| Standard InChI Key | InChIKey=TVRVGRZSBXCLEX-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN1[C](N)[C](N(C[C]2[CH][CH][CH][CH][CH]2)C(=O)C[NH]3CCCC3)C(=O)NC1=O |
| SMILES | CCCCN1C(=O)N[C]([C]([C]1N)N(C(=O)C[NH]1CCCC1)C[C]1[CH][CH][CH][CH][CH]1)=O |
| Gibbs energy | -1308.927179 |
| Thermal correction to Energy | 0.573868 |
| Thermal correction to Enthalpy | 0.574812 |
| Thermal correction to Gibbs energy | 0.487133 |
