GENERAL INFO

Title: 000151477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -611.447700713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2605 1.7376 0.6894 2.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0238 -46.7980 -43.4449 -2.5702 1.7306 -2.1189

JOB |

Energies

Energy Value Units
SCF Done: -611.447671574 Eh
Zero-point correction 0.144211 Eh
Thermal correction to Energy 0.153219 Eh
Thermal correction to Enthalpy 0.154163 Eh
Thermal correction to Gibbs Free Energy 0.111675 Eh
Sum of electronic and zero-point Energies -611.303461 Eh
Sum of electronic and thermal Energies -611.294452 Eh
Sum of electronic and thermal Enthalpies -611.293508 Eh
Sum of electronic and thermal Free Energies -611.335997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6443 1.2607 0.8896 2.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4643 -47.7038 -44.0404 -4.4709 1.4126 -2.2193

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