GENERAL INFO

Title: 000232625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O4S
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: -1157.34732451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9045 -2.8834 -2.0029 4.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6642 -101.3723 -101.2327 9.8659 6.8619 -1.6159

JOB |

Energies

Energy Value Units
SCF Done: -1157.34734277 Eh
Zero-point correction 0.206004 Eh
Thermal correction to Energy 0.222761 Eh
Thermal correction to Enthalpy 0.223705 Eh
Thermal correction to Gibbs Free Energy 0.159794 Eh
Sum of electronic and zero-point Energies -1157.141339 Eh
Sum of electronic and thermal Energies -1157.124582 Eh
Sum of electronic and thermal Enthalpies -1157.123638 Eh
Sum of electronic and thermal Free Energies -1157.187549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3817 -1.1573 -2.8263 4.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6924 -101.5798 -105.2371 7.2717 12.1198 -3.1108

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