GENERAL INFO

Title: 000077180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1160.56804187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7098 -7.3712 2.9410 8.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7934 -124.3932 -107.5746 4.2295 -3.7667 2.9156

JOB |

Energies

Energy Value Units
SCF Done: -1160.56803479 Eh
Zero-point correction 0.242805 Eh
Thermal correction to Energy 0.259706 Eh
Thermal correction to Enthalpy 0.260650 Eh
Thermal correction to Gibbs Free Energy 0.196514 Eh
Sum of electronic and zero-point Energies -1160.325229 Eh
Sum of electronic and thermal Energies -1160.308329 Eh
Sum of electronic and thermal Enthalpies -1160.307385 Eh
Sum of electronic and thermal Free Energies -1160.371521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1083 -7.3620 2.5434 8.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3479 -123.1302 -107.6088 3.6240 -3.2700 2.2215

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