GENERAL INFO

Title: 000088862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 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: -799.323857154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3748 2.2361 0.0144 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1030 -64.4944 -76.6207 1.9774 0.3364 0.2614

JOB |

Energies

Energy Value Units
SCF Done: -799.323866755 Eh
Zero-point correction 0.133111 Eh
Thermal correction to Energy 0.141820 Eh
Thermal correction to Enthalpy 0.142764 Eh
Thermal correction to Gibbs Free Energy 0.098188 Eh
Sum of electronic and zero-point Energies -799.190756 Eh
Sum of electronic and thermal Energies -799.182047 Eh
Sum of electronic and thermal Enthalpies -799.181102 Eh
Sum of electronic and thermal Free Energies -799.225679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4984 2.1552 -0.0007 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2490 -63.9532 -76.6317 1.3343 0.0052 0.0055

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