GENERAL INFO

Title: 000051910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 2 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: -1159.44978104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3119 0.0987 -2.6160 5.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9257 -110.6724 -112.7204 18.9686 -19.2346 5.2651

JOB |

Energies

Energy Value Units
SCF Done: -1159.44974567 Eh
Zero-point correction 0.220313 Eh
Thermal correction to Energy 0.238532 Eh
Thermal correction to Enthalpy 0.239476 Eh
Thermal correction to Gibbs Free Energy 0.167687 Eh
Sum of electronic and zero-point Energies -1159.229432 Eh
Sum of electronic and thermal Energies -1159.211214 Eh
Sum of electronic and thermal Enthalpies -1159.210270 Eh
Sum of electronic and thermal Free Energies -1159.282058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4626 1.8437 1.4563 5.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6589 -114.8225 -106.5951 -25.5651 3.2584 0.7213

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