GENERAL INFO

Title: 000040854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 3 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: -1366.01455791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8808 2.8954 -1.6038 3.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2058 -134.1104 -130.5758 -6.7692 -33.0583 -8.3248

JOB |

Energies

Energy Value Units
SCF Done: -1366.01448495 Eh
Zero-point correction 0.255800 Eh
Thermal correction to Energy 0.275099 Eh
Thermal correction to Enthalpy 0.276043 Eh
Thermal correction to Gibbs Free Energy 0.205404 Eh
Sum of electronic and zero-point Energies -1365.758685 Eh
Sum of electronic and thermal Energies -1365.739386 Eh
Sum of electronic and thermal Enthalpies -1365.738442 Eh
Sum of electronic and thermal Free Energies -1365.809081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8681 1.5212 -2.9487 3.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8673 -140.2098 -123.8350 -23.9469 -23.8987 -1.4568

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