GENERAL INFO

Title: 000255527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2S
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: -1176.74496805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3082 2.9503 2.0587 3.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0643 -99.7294 -120.4773 4.7083 8.7805 1.3215

JOB |

Energies

Energy Value Units
SCF Done: -1176.74495053 Eh
Zero-point correction 0.233340 Eh
Thermal correction to Energy 0.250981 Eh
Thermal correction to Enthalpy 0.251925 Eh
Thermal correction to Gibbs Free Energy 0.184239 Eh
Sum of electronic and zero-point Energies -1176.511610 Eh
Sum of electronic and thermal Energies -1176.493970 Eh
Sum of electronic and thermal Enthalpies -1176.493025 Eh
Sum of electronic and thermal Free Energies -1176.560711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2422 3.1659 1.7570 3.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3730 -100.4359 -120.6650 5.2821 8.1166 -0.9035

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