GENERAL INFO

Title: 000035970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 S 3
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: -1445.45071276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4613 -0.0927 -2.9874 4.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4781 -77.4495 -78.1695 0.0932 2.6656 -0.1211

JOB |

Energies

Energy Value Units
SCF Done: -1445.45069886 Eh
Zero-point correction 0.157804 Eh
Thermal correction to Energy 0.168888 Eh
Thermal correction to Enthalpy 0.169832 Eh
Thermal correction to Gibbs Free Energy 0.120639 Eh
Sum of electronic and zero-point Energies -1445.292895 Eh
Sum of electronic and thermal Energies -1445.281811 Eh
Sum of electronic and thermal Enthalpies -1445.280867 Eh
Sum of electronic and thermal Free Energies -1445.330060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6851 -0.0048 2.7076 4.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0528 -77.4465 -77.1860 0.0042 -1.1004 0.0015

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