GENERAL INFO

Title: 000073134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 O 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: -816.839792813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2285 2.0996 -0.2048 3.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9145 -74.9959 -66.5090 12.7557 -0.1510 -2.0558

JOB |

Energies

Energy Value Units
SCF Done: -816.839815970 Eh
Zero-point correction 0.159127 Eh
Thermal correction to Energy 0.169983 Eh
Thermal correction to Enthalpy 0.170927 Eh
Thermal correction to Gibbs Free Energy 0.121713 Eh
Sum of electronic and zero-point Energies -816.680689 Eh
Sum of electronic and thermal Energies -816.669833 Eh
Sum of electronic and thermal Enthalpies -816.668889 Eh
Sum of electronic and thermal Free Energies -816.718102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1468 -2.1728 -0.2929 3.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3501 -73.1798 -66.3546 13.2647 0.5573 1.8799

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