| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CCN(c1c(n(c(=O)[nH]c1=O)Cc2ccccc2)N)C(=O)C[NH+](C)C3CCCCC3 |
| Molar mass | 456.29747 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.36775 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.669981 |
| InChI | InChI=1/C25H38N5O3/c1-18(2)14-15-29(21(31)17-28(3)20-12-8-5-9-13-20)22-23(26)30(25(33)27-24(22)32)16-19-10-6-4-7-11-19/h4,6-7,10-11,18,20,28H,5,8-9,12-17,26H2,1-3H3,(H,27,32,33)/f/h27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1464.884501 |
| Input SMILES | CC(CCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)C[NH+](C1CCCCC1)C)C |
| Number of orbitals | 571 |
| Number of virtual orbitals | 448 |
| Standard InChI | InChI=1S/C25H38N5O3/c1-18(2)14-15-29(21(31)17-28(3)20-12-8-5-9-13-20)22-23(26)30(25(33)27-24(22)32)16-19-10-6-4-7-11-19/h4,6-7,10-11,18,20,28H,5,8-9,12-17,26H2,1-3H3,(H,27,32,33) |
| Total Energy | -1464.853745 |
| Entropy | 3.259634D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1464.852801 |
| Standard InChI Key | InChIKey=LFGKCOKAFBQKCB-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)CCN([C]1[C](N)N(C[C]2[CH][CH][CH][CH][CH]2)C(=O)NC1=O)C(=O)C[NH](C)C3CCCCC3 |
| SMILES | CC(CC[N]([C](=O)C[NH](C1CCCCC1)C)[C]1[C]([NH2])N(C(=O)NC1=O)C[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1464.949987 |
| Thermal correction to Energy | 0.700736 |
| Thermal correction to Enthalpy | 0.701681 |
| Thermal correction to Gibbs energy | 0.604495 |
