GENERAL INFO

Title: 000033488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3 O 2 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: -1212.36085063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3228 4.6893 0.7710 5.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5431 -107.2024 -116.6644 3.5095 -1.6259 4.2340

JOB |

Energies

Energy Value Units
SCF Done: -1212.36086671 Eh
Zero-point correction 0.196884 Eh
Thermal correction to Energy 0.213172 Eh
Thermal correction to Enthalpy 0.214117 Eh
Thermal correction to Gibbs Free Energy 0.149648 Eh
Sum of electronic and zero-point Energies -1212.163983 Eh
Sum of electronic and thermal Energies -1212.147694 Eh
Sum of electronic and thermal Enthalpies -1212.146750 Eh
Sum of electronic and thermal Free Energies -1212.211219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0543 4.9285 0.0926 5.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4461 -106.0219 -117.8720 -9.6673 -2.3617 -2.5221

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