GENERAL INFO

Title: 000141722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 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: -760.315303639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0763 0.8451 1.3639 1.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5734 -61.0241 -63.4259 -2.9506 2.7078 0.2273

JOB |

Energies

Energy Value Units
SCF Done: -760.315350730 Eh
Zero-point correction 0.118771 Eh
Thermal correction to Energy 0.127621 Eh
Thermal correction to Enthalpy 0.128565 Eh
Thermal correction to Gibbs Free Energy 0.084165 Eh
Sum of electronic and zero-point Energies -760.196580 Eh
Sum of electronic and thermal Energies -760.187730 Eh
Sum of electronic and thermal Enthalpies -760.186786 Eh
Sum of electronic and thermal Free Energies -760.231186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1679 -0.8118 1.3759 1.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0416 -61.4282 -63.2374 -2.1229 -2.2854 -0.6029

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