GENERAL INFO

Title: 000072000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 3 O 6 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1824.58649881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0836 -1.5861 -7.1758 7.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5078 -170.0242 -192.0095 -6.2803 -5.1706 -5.4996

JOB |

Energies

Energy Value Units
SCF Done: -1824.58645232 Eh
Zero-point correction 0.389623 Eh
Thermal correction to Energy 0.419355 Eh
Thermal correction to Enthalpy 0.420299 Eh
Thermal correction to Gibbs Free Energy 0.323624 Eh
Sum of electronic and zero-point Energies -1824.196829 Eh
Sum of electronic and thermal Energies -1824.167097 Eh
Sum of electronic and thermal Enthalpies -1824.166153 Eh
Sum of electronic and thermal Free Energies -1824.262828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9829 4.0490 5.1082 7.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6570 -183.3546 -180.6130 -2.1163 -4.6738 -10.6427

Report data Creative Commons License
This HTML file Creative Commons License