GENERAL INFO

Title: 000227268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O3S
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: -1082.30731689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7918 3.5209 0.1401 3.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4975 -106.5494 -92.4408 1.6304 16.0552 -5.8478

JOB |

Energies

Energy Value Units
SCF Done: -1082.30723683 Eh
Zero-point correction 0.203320 Eh
Thermal correction to Energy 0.219175 Eh
Thermal correction to Enthalpy 0.220120 Eh
Thermal correction to Gibbs Free Energy 0.158897 Eh
Sum of electronic and zero-point Energies -1082.103917 Eh
Sum of electronic and thermal Energies -1082.088061 Eh
Sum of electronic and thermal Enthalpies -1082.087117 Eh
Sum of electronic and thermal Free Energies -1082.148340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9583 -3.3667 0.8898 3.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3696 -104.9215 -100.4037 2.3289 -7.6984 5.5046

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