| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)CNC(=O)c3ccc4c(c3)S[C@@H](N4)n5cccc5 |
| Molar mass | 460.18072 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.34756 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.516414 |
| InChI | InChI=1/C25H26N5O2S/c1-16(12-18-14-26-20-7-3-2-6-19(18)20)28-23(31)15-27-24(32)17-8-9-21-22(13-17)33-25(29-21)30-10-4-5-11-30/h2-11,13,16,25-26,29H,12,14-15H2,1H3,(H,27,32)(H,28,31)/t16-,25-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1780.644841 |
| Input SMILES | O=C(N[C@H](CC1=c2ccccc2=[NH+]C1)C)CNC(=O)c1ccc2c(c1)S[C@@H](N2)n1cccc1 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C25H26N5O2S/c1-16(12-18-14-26-20-7-3-2-6-19(18)20)28-23(31)15-27-24(32)17-8-9-21-22(13-17)33-25(29-21)30-10-4-5-11-30/h2-11,13,16,25-26,29H,12,14-15H2,1H3,(H,27,32)(H,28,31)/t16-,25-/m0/s1 |
| Total Energy | -1780.617165 |
| Entropy | 3.093409D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1780.616221 |
| Standard InChI Key | InChIKey=AUFXMCVFBMPHRY-LMKMVOKYSA-N |
| Final Isomeric SMILES | C[C@@H](CC1=C2C=CC=C[C]2NC1)NC(=O)CNC(=O)[C]3[CH][CH][C]4N[C@H](S[C]4[CH]3)n5cccc5 |
| SMILES | O=C(N[C@H](CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)C)CNC(=O)[C]1[CH][CH][C]2[C]([CH]1)S[C@@H](N2)N1C=[CH][CH]=C1 |
| Gibbs energy | -1780.708451 |
| Thermal correction to Energy | 0.544089 |
| Thermal correction to Enthalpy | 0.545033 |
| Thermal correction to Gibbs energy | 0.452803 |
