GENERAL INFO

Title: 000202202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -840.968829501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0739 2.0842 -0.8054 2.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7615 -84.6316 -75.5190 2.4253 0.8474 2.0491

JOB |

Energies

Energy Value Units
SCF Done: -840.968789575 Eh
Zero-point correction 0.206450 Eh
Thermal correction to Energy 0.217767 Eh
Thermal correction to Enthalpy 0.218711 Eh
Thermal correction to Gibbs Free Energy 0.168370 Eh
Sum of electronic and zero-point Energies -840.762339 Eh
Sum of electronic and thermal Energies -840.751022 Eh
Sum of electronic and thermal Enthalpies -840.750078 Eh
Sum of electronic and thermal Free Energies -840.800419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8765 2.2909 -0.3627 2.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7159 -84.0247 -75.1185 3.1958 1.3271 0.0293

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