GENERAL INFO

Title: 000134461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1213.48439196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3323 -7.5563 -0.2284 8.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1027 -121.4964 -116.2891 -1.7420 24.6801 -14.9615

JOB |

Energies

Energy Value Units
SCF Done: -1213.48432174 Eh
Zero-point correction 0.218618 Eh
Thermal correction to Energy 0.235379 Eh
Thermal correction to Enthalpy 0.236323 Eh
Thermal correction to Gibbs Free Energy 0.172941 Eh
Sum of electronic and zero-point Energies -1213.265703 Eh
Sum of electronic and thermal Energies -1213.248943 Eh
Sum of electronic and thermal Enthalpies -1213.247998 Eh
Sum of electronic and thermal Free Energies -1213.311381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5938 7.3967 0.3291 8.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0765 -122.8488 -114.5179 0.8216 -24.4891 12.8817

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