| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)NCCC1=c2cc(ccc2=[NH+]C1)Cl)NC(=O)Cc3c4ccccc4c(=O)[nH]n3 |
| Molar mass | 452.14894 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.3228 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.47335 |
| InChI | InChI=1/C23H23ClN5O3/c1-13(22(31)25-9-8-14-12-26-19-7-6-15(24)10-18(14)19)27-21(30)11-20-16-4-2-3-5-17(16)23(32)29-28-20/h2-7,10,13,26H,8-9,11-12H2,1H3,(H,25,31)(H,27,30)(H,29,32)/t13-/m1/s1/f/h25,27,29H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1840.047213 |
| Input SMILES | O=C(Cc1n[nH]c(=O)c2c1cccc2)N[C@@H](C(=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C23H23ClN5O3/c1-13(22(31)25-9-8-14-12-26-19-7-6-15(24)10-18(14)19)27-21(30)11-20-16-4-2-3-5-17(16)23(32)29-28-20/h2-7,10,13,26H,8-9,11-12H2,1H3,(H,25,31)(H,27,30)(H,29,32)/t13-/m1/s1 |
| Total Energy | -1840.02037 |
| Entropy | 3.024820D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1840.019426 |
| Standard InChI Key | InChIKey=SITAASLJSCFGSK-CYBMUJFWSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)CC1=NNC(=O)[C]2[CH][CH][CH][CH][C]12)C(=O)NCCC3=C4C=C(Cl)C=C[C]4NC3 |
| SMILES | O=C(CC1=NNC(=O)[C]2[C]1[CH][CH][CH][CH]2)N[C@@H]([C]([NH]CCC1=[C]2[CH]=[C]([CH]=[CH][C]2[NH]C1)Cl)=O)C |
| Gibbs energy | -1840.109611 |
| Thermal correction to Energy | 0.500194 |
| Thermal correction to Enthalpy | 0.501138 |
| Thermal correction to Gibbs energy | 0.410953 |
