GENERAL INFO

Title: 000052470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 1 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: -1177.68452971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8233 -4.5165 -3.6306 6.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5213 -140.3212 -117.9766 -16.0567 3.3457 9.5094

JOB |

Energies

Energy Value Units
SCF Done: -1177.68453003 Eh
Zero-point correction 0.238493 Eh
Thermal correction to Energy 0.258138 Eh
Thermal correction to Enthalpy 0.259082 Eh
Thermal correction to Gibbs Free Energy 0.188237 Eh
Sum of electronic and zero-point Energies -1177.446037 Eh
Sum of electronic and thermal Energies -1177.426392 Eh
Sum of electronic and thermal Enthalpies -1177.425448 Eh
Sum of electronic and thermal Free Energies -1177.496293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5815 3.4433 3.9170 6.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0002 -140.1270 -115.8381 19.3708 0.1705 6.5451

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