GENERAL INFO

Title: 000066267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 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: -1289.84967277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6194 -7.8628 -5.8164 9.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5534 -137.2536 -116.4813 23.7138 -18.8505 -1.6197

JOB |

Energies

Energy Value Units
SCF Done: -1289.84965550 Eh
Zero-point correction 0.244645 Eh
Thermal correction to Energy 0.263968 Eh
Thermal correction to Enthalpy 0.264912 Eh
Thermal correction to Gibbs Free Energy 0.195197 Eh
Sum of electronic and zero-point Energies -1289.605011 Eh
Sum of electronic and thermal Energies -1289.585688 Eh
Sum of electronic and thermal Enthalpies -1289.584743 Eh
Sum of electronic and thermal Free Energies -1289.654458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7922 -7.8558 -5.7750 9.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8337 -135.4351 -116.7478 24.3576 -18.6419 -1.1678

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