GENERAL INFO

Title: 000137398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -1217.00837286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3573 -5.3633 0.6833 7.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2589 -114.8576 -121.7127 -19.6509 -2.5348 1.0532

JOB |

Energies

Energy Value Units
SCF Done: -1217.00839777 Eh
Zero-point correction 0.271059 Eh
Thermal correction to Energy 0.290262 Eh
Thermal correction to Enthalpy 0.291206 Eh
Thermal correction to Gibbs Free Energy 0.220184 Eh
Sum of electronic and zero-point Energies -1216.737338 Eh
Sum of electronic and thermal Energies -1216.718136 Eh
Sum of electronic and thermal Enthalpies -1216.717192 Eh
Sum of electronic and thermal Free Energies -1216.788214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6671 5.0233 -0.7624 7.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3887 -117.2444 -121.8486 17.1876 1.0975 0.2736

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