GENERAL INFO

Title: 000245584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O2S
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: -929.852130247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9492 1.9082 2.9433 4.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0921 -70.6639 -83.1626 1.6306 9.9397 -5.2872

JOB |

Energies

Energy Value Units
SCF Done: -929.852131702 Eh
Zero-point correction 0.165078 Eh
Thermal correction to Energy 0.178225 Eh
Thermal correction to Enthalpy 0.179169 Eh
Thermal correction to Gibbs Free Energy 0.125723 Eh
Sum of electronic and zero-point Energies -929.687054 Eh
Sum of electronic and thermal Energies -929.673907 Eh
Sum of electronic and thermal Enthalpies -929.672963 Eh
Sum of electronic and thermal Free Energies -929.726409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9064 2.0045 2.9218 4.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3419 -70.7309 -83.2898 1.1562 9.1276 -5.5707

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