| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CSC[C@@H](C(=O)[O-])NC(=O)[C@@H](CC1=c2ccccc2=[NH+]C1)N3[C@H](Nc4ccccc4C3=O)O |
| Molar mass | 468.14674 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.24007 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.48818 |
| InChI | InChI=1/C23H24N4O5S/c1-33-12-18(22(30)31)25-20(28)19(10-13-11-24-16-8-4-2-6-14(13)16)27-21(29)15-7-3-5-9-17(15)26-23(27)32/h2-9,18-19,23-24,26,32H,10-12H2,1H3,(H,25,28)/t18-,19+,23-/m0/s1/f/h25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1874.055611 |
| Input SMILES | CSC[C@@H](C(=O)[O-])NC(=O)[C@H](N1[C@@H](O)Nc2c(C1=O)cccc2)CC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C23H24N4O5S/c1-33-12-18(22(30)31)25-20(28)19(10-13-11-24-16-8-4-2-6-14(13)16)27-21(29)15-7-3-5-9-17(15)26-23(27)32/h2-9,18-19,23-24,26,32H,10-12H2,1H3,(H,25,28)/t18-,19+,23-/m0/s1 |
| Total Energy | -1874.027507 |
| Entropy | 3.060372D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1874.026563 |
| Standard InChI Key | InChIKey=UBRPERNNBDSWSB-YYDVJCTNSA-N |
| Final Isomeric SMILES | CSC[C@H](NC(=O)[C@@H](C[C]1CN[C]2C=CC=C[C]12)N3[C@@H](O)N[C]4[CH][CH][CH][CH][C]4C3=O)C([O])=O |
| SMILES | CSC[C@@H]([C]([O])=O)[NH][C](=O)[C@H](N1[C@@H](O)N[C]2[C]([CH][CH][CH][CH]2)C1=O)C[C]1[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1874.117808 |
| Thermal correction to Energy | 0.516284 |
| Thermal correction to Enthalpy | 0.517228 |
| Thermal correction to Gibbs energy | 0.425984 |
