GENERAL INFO

Title: 000146762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 3 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: -1122.71897693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8475 6.8296 -5.1902 8.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5533 -103.2096 -103.7341 13.2741 -7.8242 3.1204

JOB |

Energies

Energy Value Units
SCF Done: -1122.71899546 Eh
Zero-point correction 0.251319 Eh
Thermal correction to Energy 0.270095 Eh
Thermal correction to Enthalpy 0.271039 Eh
Thermal correction to Gibbs Free Energy 0.202013 Eh
Sum of electronic and zero-point Energies -1122.467676 Eh
Sum of electronic and thermal Energies -1122.448901 Eh
Sum of electronic and thermal Enthalpies -1122.447956 Eh
Sum of electronic and thermal Free Energies -1122.516983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0126 6.4522 5.5953 8.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3986 -100.6702 -103.7848 -11.3620 -7.8006 -1.8685

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