GENERAL INFO

Title: 000095002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -1009.44719227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0009 4.6130 2.0762 5.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3994 -103.4666 -96.1690 9.3618 4.3287 7.0014

JOB |

Energies

Energy Value Units
SCF Done: -1009.44715829 Eh
Zero-point correction 0.234653 Eh
Thermal correction to Energy 0.248296 Eh
Thermal correction to Enthalpy 0.249240 Eh
Thermal correction to Gibbs Free Energy 0.191690 Eh
Sum of electronic and zero-point Energies -1009.212505 Eh
Sum of electronic and thermal Energies -1009.198862 Eh
Sum of electronic and thermal Enthalpies -1009.197918 Eh
Sum of electronic and thermal Free Energies -1009.255468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1034 -4.3575 2.7561 5.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9726 -107.2959 -95.5662 8.6854 -7.6815 -4.0183

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