GENERAL INFO

Title: 000163835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -969.021151658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1664 1.7872 -0.0276 2.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9314 -78.5185 -95.4461 7.1832 -0.2790 -0.2078

JOB |

Energies

Energy Value Units
SCF Done: -969.021174492 Eh
Zero-point correction 0.180644 Eh
Thermal correction to Energy 0.193718 Eh
Thermal correction to Enthalpy 0.194662 Eh
Thermal correction to Gibbs Free Energy 0.139844 Eh
Sum of electronic and zero-point Energies -968.840530 Eh
Sum of electronic and thermal Energies -968.827456 Eh
Sum of electronic and thermal Enthalpies -968.826512 Eh
Sum of electronic and thermal Free Energies -968.881330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1020 1.8624 0.0033 2.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1056 -78.2961 -95.4506 -7.8249 -0.0082 0.0021

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