GENERAL INFO

Title: 000234596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138082
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: -1157.61556770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3652 -0.8076 -0.0162 2.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6537 -97.7719 -100.0647 8.5911 -0.0344 0.0562

JOB |

Energies

Energy Value Units
SCF Done: -1157.61554971 Eh
Zero-point correction 0.207314 Eh
Thermal correction to Energy 0.225522 Eh
Thermal correction to Enthalpy 0.226466 Eh
Thermal correction to Gibbs Free Energy 0.156902 Eh
Sum of electronic and zero-point Energies -1157.408235 Eh
Sum of electronic and thermal Energies -1157.390028 Eh
Sum of electronic and thermal Enthalpies -1157.389083 Eh
Sum of electronic and thermal Free Energies -1157.458647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4817 -0.2984 0.0221 2.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7256 -100.4834 -100.0677 3.0232 0.0813 -0.0582

Report data Creative Commons License
This HTML file Creative Commons License