GENERAL INFO

Title: 000201132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1252.70230119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0220 -4.5053 7.5333 9.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9433 -131.9912 -114.8899 -14.5555 2.4789 9.0760

JOB |

Energies

Energy Value Units
SCF Done: -1252.70234601 Eh
Zero-point correction 0.244774 Eh
Thermal correction to Energy 0.263140 Eh
Thermal correction to Enthalpy 0.264084 Eh
Thermal correction to Gibbs Free Energy 0.198060 Eh
Sum of electronic and zero-point Energies -1252.457572 Eh
Sum of electronic and thermal Energies -1252.439206 Eh
Sum of electronic and thermal Enthalpies -1252.438262 Eh
Sum of electronic and thermal Free Energies -1252.504286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3108 2.1703 8.4311 9.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5133 -123.1022 -121.0051 -14.0369 -5.9049 -9.9380

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