GENERAL INFO

Title: 000144168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 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: -741.633830128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7798 -4.5098 -0.1193 7.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9382 -62.6793 -64.2981 -6.6361 -0.9963 -1.2159

JOB |

Energies

Energy Value Units
SCF Done: -741.633830625 Eh
Zero-point correction 0.153707 Eh
Thermal correction to Energy 0.163938 Eh
Thermal correction to Enthalpy 0.164882 Eh
Thermal correction to Gibbs Free Energy 0.118033 Eh
Sum of electronic and zero-point Energies -741.480123 Eh
Sum of electronic and thermal Energies -741.469893 Eh
Sum of electronic and thermal Enthalpies -741.468948 Eh
Sum of electronic and thermal Free Energies -741.515798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9854 2.2276 -0.0244 7.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8297 -56.8375 -64.2557 -5.7492 1.1330 0.6861

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