GENERAL INFO

Title: 000246147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2OS
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: -858.445419013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1314 0.4947 0.4823 4.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9856 -76.3234 -76.2910 -5.3748 -0.6305 1.2480

JOB |

Energies

Energy Value Units
SCF Done: -858.445467242 Eh
Zero-point correction 0.229987 Eh
Thermal correction to Energy 0.244171 Eh
Thermal correction to Enthalpy 0.245115 Eh
Thermal correction to Gibbs Free Energy 0.187357 Eh
Sum of electronic and zero-point Energies -858.215481 Eh
Sum of electronic and thermal Energies -858.201297 Eh
Sum of electronic and thermal Enthalpies -858.200352 Eh
Sum of electronic and thermal Free Energies -858.258110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0547 -0.9672 0.4095 4.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8103 -78.1734 -75.8380 -4.6146 1.7005 -1.0950

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