GENERAL INFO

Title: 000049288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29852
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: -1162.21208339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2436 -2.3552 -2.0616 3.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5131 -109.8566 -116.2824 4.0562 -4.9598 -4.0888

JOB |

Energies

Energy Value Units
SCF Done: -1162.21205912 Eh
Zero-point correction 0.283533 Eh
Thermal correction to Energy 0.303075 Eh
Thermal correction to Enthalpy 0.304019 Eh
Thermal correction to Gibbs Free Energy 0.233875 Eh
Sum of electronic and zero-point Energies -1161.928526 Eh
Sum of electronic and thermal Energies -1161.908984 Eh
Sum of electronic and thermal Enthalpies -1161.908040 Eh
Sum of electronic and thermal Free Energies -1161.978184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8583 -1.5286 -2.6056 3.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3747 -113.1962 -117.6776 3.7008 -3.0088 -0.3450

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