| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(c1c(n(c(=O)[nH]c1=O)Cc2ccccc2)N)C(=O)C[NH+](C)Cc3ccccc3F |
| Molar mass | 440.20979 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17046 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.525535 |
| InChI | InChI=1/C23H27FN5O3/c1-3-28(19(30)15-27(2)14-17-11-7-8-12-18(17)24)20-21(25)29(23(32)26-22(20)31)13-16-9-5-4-6-10-16/h4-12,27H,3,13-15,25H2,1-2H3,(H,26,31,32)/f/h26H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1482.307883 |
| Input SMILES | CCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)C[NH+](Cc1ccccc1F)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C23H27FN5O3/c1-3-28(19(30)15-27(2)14-17-11-7-8-12-18(17)24)20-21(25)29(23(32)26-22(20)31)13-16-9-5-4-6-10-16/h4-12,27H,3,13-15,25H2,1-2H3,(H,26,31,32) |
| Total Energy | -1482.2801 |
| Entropy | 3.054939D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1482.279156 |
| Standard InChI Key | InChIKey=SMWRBRHXSDMLLX-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN([C]1[C](N)N(C[C]2[CH][CH][CH][CH][CH]2)C(=O)NC1=O)C(=O)C[NH](C)C[C]3[CH][CH][CH][CH][C]3F |
| SMILES | CC[N]([C](=O)C[NH](C[C]1[CH][CH][CH][CH][C]1F)C)[C]1[C]([NH2])N(C(=O)NC1=O)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1482.370239 |
| Thermal correction to Energy | 0.553317 |
| Thermal correction to Enthalpy | 0.554261 |
| Thermal correction to Gibbs energy | 0.463178 |
