GENERAL INFO

Title: 000048777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1162.21440074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1118 -3.0656 0.1536 3.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2550 -116.9931 -108.6778 -1.0143 6.4032 -3.8768

JOB |

Energies

Energy Value Units
SCF Done: -1162.21430065 Eh
Zero-point correction 0.282678 Eh
Thermal correction to Energy 0.301478 Eh
Thermal correction to Enthalpy 0.302422 Eh
Thermal correction to Gibbs Free Energy 0.234826 Eh
Sum of electronic and zero-point Energies -1161.931623 Eh
Sum of electronic and thermal Energies -1161.912823 Eh
Sum of electronic and thermal Enthalpies -1161.911878 Eh
Sum of electronic and thermal Free Energies -1161.979474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2801 0.4770 3.0210 3.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0195 -108.5192 -116.9023 6.4517 1.6566 3.0515

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