GENERAL INFO

Title: 000101004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81105
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: -968.981755951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6377 1.3713 1.5113 2.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4350 -90.1043 -87.6880 8.2393 1.6637 -0.6153

JOB |

Energies

Energy Value Units
SCF Done: -968.981760635 Eh
Zero-point correction 0.179123 Eh
Thermal correction to Energy 0.191676 Eh
Thermal correction to Enthalpy 0.192620 Eh
Thermal correction to Gibbs Free Energy 0.136772 Eh
Sum of electronic and zero-point Energies -968.802638 Eh
Sum of electronic and thermal Energies -968.790085 Eh
Sum of electronic and thermal Enthalpies -968.789141 Eh
Sum of electronic and thermal Free Energies -968.844989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6076 -1.8805 -0.8167 2.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0528 -90.1427 -87.6372 -7.7499 1.6606 0.7267

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