GENERAL INFO

Title: 000053860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 5 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: -1176.51463040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9506 1.0053 0.7946 8.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5241 -114.3480 -113.3453 -2.1728 0.5053 -2.4326

JOB |

Energies

Energy Value Units
SCF Done: -1176.51471885 Eh
Zero-point correction 0.301604 Eh
Thermal correction to Energy 0.322009 Eh
Thermal correction to Enthalpy 0.322954 Eh
Thermal correction to Gibbs Free Energy 0.252221 Eh
Sum of electronic and zero-point Energies -1176.213115 Eh
Sum of electronic and thermal Energies -1176.192709 Eh
Sum of electronic and thermal Enthalpies -1176.191765 Eh
Sum of electronic and thermal Free Energies -1176.262497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1304 -3.7380 -0.1905 8.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9346 -114.8512 -112.7190 0.7787 0.3929 2.5847

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