| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)CCN3[C@@H](Nc4ccccc4C3=O)O |
| Molar mass | 393.19267 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.03029 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.484523 |
| InChI | InChI=1/C22H25N4O3/c1-14(12-15-13-23-18-8-4-2-6-16(15)18)24-20(27)10-11-26-21(28)17-7-3-5-9-19(17)25-22(26)29/h2-9,14,22-23,25,29H,10-13H2,1H3,(H,24,27)/t14-,22-/m1/s1/f/h24H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1289.422511 |
| Input SMILES | O=C(N[C@@H](CC1=c2ccccc2=[NH+]C1)C)CCN1[C@H](O)Nc2c(C1=O)cccc2 |
| Number of orbitals | 485 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C22H25N4O3/c1-14(12-15-13-23-18-8-4-2-6-16(15)18)24-20(27)10-11-26-21(28)17-7-3-5-9-19(17)25-22(26)29/h2-9,14,22-23,25,29H,10-13H2,1H3,(H,24,27)/t14-,22-/m1/s1 |
| Total Energy | -1289.398415 |
| Entropy | 2.734530D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1289.397471 |
| Standard InChI Key | InChIKey=HLMSQVRSPLSSNY-JLCFBVMHSA-N |
| Final Isomeric SMILES | C[C@H](CC1=C2C=CC=C[C]2NC1)NC(=O)CCN3[C@H](O)N[C]4[CH][CH][CH][CH][C]4C3=O |
| SMILES | C[C@H](CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)NC(=O)CCN1[C@H](O)N[C]2[C]([CH][CH][CH][CH]2)C1=O |
| Gibbs energy | -1289.479001 |
| Thermal correction to Energy | 0.508619 |
| Thermal correction to Enthalpy | 0.509563 |
| Thermal correction to Gibbs energy | 0.428034 |
