GENERAL INFO

Title: 000226993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O2S
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: -1253.87277762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6824 -8.0946 -4.4852 9.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7020 -118.4248 -119.9954 -25.3727 -5.3938 -12.7343

JOB |

Energies

Energy Value Units
SCF Done: -1253.87278956 Eh
Zero-point correction 0.264582 Eh
Thermal correction to Energy 0.284679 Eh
Thermal correction to Enthalpy 0.285624 Eh
Thermal correction to Gibbs Free Energy 0.213187 Eh
Sum of electronic and zero-point Energies -1253.608207 Eh
Sum of electronic and thermal Energies -1253.588110 Eh
Sum of electronic and thermal Enthalpies -1253.587166 Eh
Sum of electronic and thermal Free Energies -1253.659603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1005 7.8781 -4.7777 9.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2083 -113.6399 -120.3306 -24.2336 6.0765 10.4181

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