GENERAL INFO

Title: 000285182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O4S
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: -1195.54578939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1460 -1.3936 3.3115 9.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2046 -113.8168 -109.2135 -13.4789 -25.0053 -7.4789

JOB |

Energies

Energy Value Units
SCF Done: -1195.54579060 Eh
Zero-point correction 0.212341 Eh
Thermal correction to Energy 0.230423 Eh
Thermal correction to Enthalpy 0.231367 Eh
Thermal correction to Gibbs Free Energy 0.163112 Eh
Sum of electronic and zero-point Energies -1195.333450 Eh
Sum of electronic and thermal Energies -1195.315368 Eh
Sum of electronic and thermal Enthalpies -1195.314424 Eh
Sum of electronic and thermal Free Energies -1195.382679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1670 3.4930 -0.5723 9.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3257 -104.4983 -116.3768 18.0680 19.2522 -1.5863

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