Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | C[C@@H](C(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c2ncccn2)Sc3[nH]nc(n3)CC4CCCC4 |
Molar mass | 486.13821 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 9.9533 |
Number of basis functions | 551 |
Zero Point Vibrational Energy | 0.481356 |
InChI | InChI=1/C21H24N7O3S2/c1-14(32-21-25-18(26-27-21)13-15-5-2-3-6-15)19(29)24-16-7-9-17(10-8-16)33(30,31)28-20-22-11-4-12-23-20/h4,7-12,14-15H,2-3,5-6,13H2,1H3,(H,24,29)(H,25,26,27)/t14-/m0/s1/f/h24,27H |
Number of occupied orbitals | 128 |
Energy at 0K | -2209.455716 |
Input SMILES | O=C([C@@H](Sc1[nH]nc(n1)CC1CCCC1)C)Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1 |
Number of orbitals | 551 |
Number of virtual orbitals | 423 |
Standard InChI | InChI=1S/C21H24N7O3S2/c1-14(32-21-25-18(26-27-21)13-15-5-2-3-6-15)19(29)24-16-7-9-17(10-8-16)33(30,31)28-20-22-11-4-12-23-20/h4,7-12,14-15H,2-3,5-6,13H2,1H3,(H,24,29)(H,25,26,27)/t14-/m0/s1 |
Total Energy | -2209.42644 |
Entropy | 3.396814D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2209.425496 |
Standard InChI Key | InChIKey=LLCLGWIZIBHQOU-AWEZNQCLSA-N |
Final Isomeric SMILES | C[C@H](S[C]1[N][C](CC2CCCC2)[N]N1)C(=O)N[C]3[CH][CH][C]([CH][CH]3)[S]([O])([O])[N][C]4[N][CH][CH][CH][N]4 |
SMILES | O=C([C@@H](S[C]1[NH][N][C]([N]1)CC1CCCC1)C)N[C]1[CH][CH][C]([CH][CH]1)[S]([N][C]1[N][CH][CH][CH][N]1)([O])[O] |
Gibbs energy | -2209.526772 |
Thermal correction to Energy | 0.510633 |
Thermal correction to Enthalpy | 0.511577 |
Thermal correction to Gibbs energy | 0.410301 |