GENERAL INFO

Title: 000135446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68930
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: -1009.49091124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5807 0.1990 3.5656 4.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3872 -99.8966 -95.0236 5.9864 10.2110 -1.4205

JOB |

Energies

Energy Value Units
SCF Done: -1009.49086375 Eh
Zero-point correction 0.231790 Eh
Thermal correction to Energy 0.246099 Eh
Thermal correction to Enthalpy 0.247044 Eh
Thermal correction to Gibbs Free Energy 0.188164 Eh
Sum of electronic and zero-point Energies -1009.259074 Eh
Sum of electronic and thermal Energies -1009.244764 Eh
Sum of electronic and thermal Enthalpies -1009.243820 Eh
Sum of electronic and thermal Free Energies -1009.302699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6749 -0.6539 -3.4410 4.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9288 -98.7303 -96.6654 -2.1014 9.9894 4.7633

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