GENERAL INFO

Title: 000145971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 3 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: -1082.30038403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7128 -1.9698 -5.4725 8.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1217 -94.7477 -96.6682 21.6031 -9.2633 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -1082.30037255 Eh
Zero-point correction 0.201953 Eh
Thermal correction to Energy 0.217656 Eh
Thermal correction to Enthalpy 0.218600 Eh
Thermal correction to Gibbs Free Energy 0.157686 Eh
Sum of electronic and zero-point Energies -1082.098420 Eh
Sum of electronic and thermal Energies -1082.082716 Eh
Sum of electronic and thermal Enthalpies -1082.081772 Eh
Sum of electronic and thermal Free Energies -1082.142687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7089 1.6803 5.5730 8.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5002 -95.9631 -97.1694 -22.5178 7.8232 0.4585

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